============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 3.513 -7.271 -9.984 -99.200 -91.000 PHE 22 1.000 1.618 -3.404 -2.137 -99.200 -91.000 HIS 27 0.900 -3.088 -8.449 -2.694 -99.200 -91.000 HIS 31 0.900 0.370 0.903 -1.504 -99.200 -91.000 HIS 35 0.900 0.921 6.259 -2.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytsA15 GLY 1 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.63 2ytsA15 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2ytsA15 SER 2 H -0.00 0.19 0.10 -0.55 8.46 8.20 2ytsA15 SER 2 HA -0.00 0.08 0.55 -0.75 4.49 4.37 2ytsA15 SER 2 HB2 -0.00 0.17 -0.18 -0.04 3.95 3.89 2ytsA15 SER 2 HB3 -0.00 -0.06 -0.08 -0.04 3.93 3.75 2ytsA15 SER 3 H -0.00 0.21 0.14 -0.55 8.46 8.27 2ytsA15 SER 3 HA -0.00 0.16 0.95 -0.75 4.49 4.85 2ytsA15 SER 3 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.90 2ytsA15 SER 3 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 2ytsA15 GLY 4 H -0.00 0.16 0.02 -0.55 8.43 8.06 2ytsA15 GLY 4 HA2 0.00 0.18 0.60 -0.51 4.01 4.28 2ytsA15 GLY 4 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 2ytsA15 SER 5 H 0.00 0.22 -0.06 -0.55 8.46 8.07 2ytsA15 SER 5 HA -0.00 0.15 0.91 -0.75 4.49 4.80 2ytsA15 SER 5 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2ytsA15 SER 5 HB3 -0.00 -0.00 -0.07 -0.04 3.93 3.82 2ytsA15 SER 6 H -0.00 0.11 -0.01 -0.55 8.46 8.01 2ytsA15 SER 6 HA 0.00 0.23 0.89 -0.75 4.49 4.85 2ytsA15 SER 6 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2ytsA15 SER 6 HB3 -0.00 -0.06 0.12 -0.04 3.93 3.95 2ytsA15 GLY 7 H -0.01 0.09 -0.02 -0.55 8.43 7.94 2ytsA15 GLY 7 HA2 -0.01 0.05 0.34 -0.51 4.01 3.89 2ytsA15 GLY 7 HA3 -0.01 0.09 0.48 -0.51 4.01 4.06 2ytsA15 THR 8 H -0.02 0.18 0.11 -0.55 8.28 8.00 2ytsA15 THR 8 HA -0.01 0.18 0.91 -0.75 4.39 4.72 2ytsA15 THR 8 HB -0.02 0.01 0.02 -0.04 4.32 4.28 2ytsA15 THR 8 HG23 -0.04 0.00 0.01 -0.04 1.22 1.16 2ytsA15 GLY 9 H -0.01 0.17 0.10 -0.55 8.43 8.14 2ytsA15 GLY 9 HA2 -0.01 0.21 0.73 -0.51 4.01 4.43 2ytsA15 GLY 9 HA3 -0.01 0.00 0.31 -0.51 4.01 3.81 2ytsA15 GLU 10 H -0.01 0.14 0.12 -0.55 8.60 8.31 2ytsA15 GLU 10 HA -0.01 0.04 0.32 -0.75 4.29 3.88 2ytsA15 GLU 10 HB2 -0.01 0.20 -0.09 -0.04 2.09 2.15 2ytsA15 GLU 10 HB3 -0.01 0.00 0.24 -0.04 1.99 2.18 2ytsA15 GLU 10 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2ytsA15 GLU 10 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.15 2ytsA15 LYS 11 H -0.01 0.06 -0.10 -0.55 8.42 7.82 2ytsA15 LYS 11 HA 0.00 0.25 0.89 -0.75 4.32 4.70 2ytsA15 LYS 11 HB2 0.01 -0.04 -0.16 -0.04 1.87 1.64 2ytsA15 LYS 11 HB3 0.03 0.09 0.01 -0.04 1.79 1.88 2ytsA15 LYS 11 HG2 -0.01 0.03 -0.71 -0.04 1.46 0.73 2ytsA15 LYS 11 HG3 -0.02 -0.04 -0.19 -0.04 1.46 1.17 2ytsA15 LYS 11 HD2 0.00 0.10 -0.04 -0.04 1.69 1.72 2ytsA15 LYS 11 HD3 -0.01 0.01 -0.14 -0.04 1.68 1.50 2ytsA15 LYS 11 HE2 -0.03 -0.06 -0.16 -0.04 2.99 2.70 2ytsA15 LYS 11 HE3 0.02 0.07 -0.09 -0.04 2.99 2.95 2ytsA15 PRO 12 HA -0.16 0.08 0.43 -0.51 4.44 4.28 2ytsA15 PRO 12 HB2 -0.44 0.01 -0.02 -0.04 2.28 1.80 2ytsA15 PRO 12 HB3 -0.10 0.02 0.11 -0.04 2.02 2.00 2ytsA15 PRO 12 HG2 0.24 0.05 0.23 -0.04 2.03 2.52 2ytsA15 PRO 12 HG3 0.08 0.03 0.15 -0.04 2.03 2.26 2ytsA15 PRO 12 HD2 0.05 0.18 0.27 -0.04 3.68 4.14 2ytsA15 PRO 12 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 2ytsA15 TYR 13 H 0.15 0.31 -0.00 -0.55 8.29 8.20 2ytsA15 TYR 13 HA 0.06 0.20 0.90 -0.75 4.56 4.96 2ytsA15 TYR 13 HB2 0.13 -0.02 -0.23 -0.04 3.06 2.90 2ytsA15 TYR 13 HB3 0.11 -0.04 -0.14 -0.04 2.98 2.87 2ytsA15 TYR 13 HD2 0.04 0.03 -0.16 -0.04 7.15 7.02 2ytsA15 TYR 13 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 2ytsA15 ILE 14 H 0.15 0.27 0.09 -0.55 8.25 8.21 2ytsA15 ILE 14 HA 0.15 0.15 0.93 -0.75 4.18 4.66 2ytsA15 ILE 14 HB 0.05 -0.02 -0.05 -0.04 1.89 1.83 2ytsA15 ILE 14 HG12 0.01 -0.01 -0.14 -0.04 1.49 1.32 2ytsA15 ILE 14 HG13 0.04 0.11 -0.24 -0.04 1.21 1.08 2ytsA15 ILE 14 HG23 0.04 0.05 -0.13 -0.04 0.93 0.84 2ytsA15 ILE 14 HD13 0.02 -0.05 -0.54 -0.04 0.88 0.26 2ytsA15 CYS 15 H 0.17 0.71 0.20 -0.55 8.50 9.03 2ytsA15 CYS 15 HA 0.19 0.11 0.58 -0.75 4.58 4.71 2ytsA15 CYS 15 HB2 0.40 0.11 0.09 -0.04 2.97 3.53 2ytsA15 CYS 15 HB3 0.26 -0.39 0.19 -0.04 2.97 2.99 2ytsA15 ASN 16 H 0.10 0.14 0.21 -0.55 8.53 8.43 2ytsA15 ASN 16 HA 0.03 0.27 0.78 -0.75 4.76 5.10 2ytsA15 ASN 16 HB2 0.03 -0.02 0.05 -0.04 2.88 2.90 2ytsA15 ASN 16 HB3 0.02 0.06 0.11 -0.04 2.79 2.94 2ytsA15 ASN 16 HD21 0.03 -0.00 0.01 -0.04 7.03 7.02 2ytsA15 ASN 16 HD22 0.03 0.02 -0.01 -0.04 7.74 7.75 2ytsA15 GLU 17 H 0.03 -0.13 0.03 -0.55 8.60 7.98 2ytsA15 GLU 17 HA -0.14 0.23 0.65 -0.75 4.29 4.28 2ytsA15 GLU 17 HB2 -0.49 -0.14 0.14 -0.04 2.09 1.56 2ytsA15 GLU 17 HB3 -1.06 0.10 -0.02 -0.04 1.99 0.97 2ytsA15 GLU 17 HG2 -0.15 0.06 0.05 -0.04 2.34 2.26 2ytsA15 GLU 17 HG3 -0.16 0.09 0.02 -0.04 2.34 2.25 2ytsA15 CYS 18 H 0.05 -0.22 -0.02 -0.55 8.50 7.77 2ytsA15 CYS 18 HA 0.01 0.32 0.87 -0.75 4.58 5.02 2ytsA15 CYS 18 HB2 0.14 0.08 -0.04 -0.04 2.97 3.10 2ytsA15 CYS 18 HB3 0.23 0.07 -0.07 -0.04 2.97 3.16 2ytsA15 GLY 19 H 0.12 -0.27 -0.02 -0.55 8.43 7.71 2ytsA15 GLY 19 HA2 0.04 0.28 0.25 -0.51 4.01 4.08 2ytsA15 GLY 19 HA3 0.03 0.24 0.85 -0.51 4.01 4.61 2ytsA15 LYS 20 H 0.12 -0.22 0.12 -0.55 8.42 7.88 2ytsA15 LYS 20 HA -0.13 0.19 0.53 -0.75 4.32 4.16 2ytsA15 LYS 20 HB2 0.00 -0.03 0.06 -0.04 1.87 1.87 2ytsA15 LYS 20 HB3 -0.23 -0.06 -0.05 -0.04 1.79 1.41 2ytsA15 LYS 20 HG2 -0.67 0.02 -0.03 -0.04 1.46 0.73 2ytsA15 LYS 20 HG3 -0.54 -0.07 0.12 -0.04 1.46 0.93 2ytsA15 LYS 20 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.62 2ytsA15 LYS 20 HD3 -0.11 0.03 -0.01 -0.04 1.68 1.56 2ytsA15 LYS 20 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 2ytsA15 LYS 20 HE3 -0.14 0.00 0.03 -0.04 2.99 2.84 2ytsA15 SER 21 H -0.41 0.20 0.17 -0.55 8.46 7.87 2ytsA15 SER 21 HA -0.07 0.20 1.10 -0.75 4.49 4.98 2ytsA15 SER 21 HB2 -0.06 0.06 -0.01 -0.04 3.95 3.90 2ytsA15 SER 21 HB3 -0.07 0.07 -0.08 -0.04 3.93 3.81 2ytsA15 PHE 22 H 0.16 0.78 0.27 -0.55 8.34 9.00 2ytsA15 PHE 22 HA 0.02 0.20 0.89 -0.75 4.62 4.98 2ytsA15 PHE 22 HB2 0.04 0.03 -0.11 -0.04 3.15 3.06 2ytsA15 PHE 22 HB3 0.02 -0.20 0.07 -0.04 3.06 2.91 2ytsA15 PHE 22 HD2 0.02 -0.03 -0.19 -0.04 7.28 7.04 2ytsA15 PHE 22 HE2 -0.34 -0.03 -0.11 -0.04 7.38 6.86 2ytsA15 PHE 22 HZ -0.98 0.02 -0.06 -0.04 7.32 6.26 2ytsA15 ILE 23 H 0.17 -0.01 0.20 -0.55 8.25 8.06 2ytsA15 ILE 23 HA 0.21 0.23 0.98 -0.75 4.18 4.84 2ytsA15 ILE 23 HB 0.04 0.03 0.08 -0.04 1.89 2.00 2ytsA15 ILE 23 HG12 -0.10 -0.07 0.01 -0.04 1.49 1.28 2ytsA15 ILE 23 HG13 -0.04 0.05 -0.01 -0.04 1.21 1.18 2ytsA15 ILE 23 HG23 0.04 0.01 -0.14 -0.04 0.93 0.81 2ytsA15 ILE 23 HD13 0.04 -0.00 0.06 -0.04 0.88 0.94 2ytsA15 GLN 24 H -0.08 -0.07 0.18 -0.55 8.47 7.96 2ytsA15 GLN 24 HA -0.24 0.28 0.87 -0.75 4.36 4.51 2ytsA15 GLN 24 HB2 -0.44 0.11 0.08 -0.04 2.15 1.86 2ytsA15 GLN 24 HB3 -0.41 -0.15 0.08 -0.04 2.02 1.49 2ytsA15 GLN 24 HG2 -0.19 0.09 0.05 -0.04 2.40 2.30 2ytsA15 GLN 24 HG3 -0.16 -0.26 0.11 -0.04 2.39 2.04 2ytsA15 GLN 24 HE21 -0.07 -0.04 0.07 -0.04 6.97 6.89 2ytsA15 GLN 24 HE22 -0.05 0.09 0.05 -0.04 7.69 7.74 2ytsA15 LYS 25 H -0.34 0.23 0.16 -0.55 8.42 7.92 2ytsA15 LYS 25 HA -0.68 0.15 0.42 -0.75 4.32 3.45 2ytsA15 LYS 25 HB2 -0.14 -0.04 0.15 -0.04 1.87 1.80 2ytsA15 LYS 25 HB3 -0.12 0.07 0.04 -0.04 1.79 1.74 2ytsA15 LYS 25 HG2 -0.22 0.07 0.01 -0.04 1.46 1.27 2ytsA15 LYS 25 HG3 -0.21 -0.02 0.11 -0.04 1.46 1.30 2ytsA15 LYS 25 HD2 0.10 0.05 0.03 -0.04 1.69 1.83 2ytsA15 LYS 25 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 2ytsA15 LYS 25 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 2ytsA15 LYS 25 HE3 0.04 -0.03 0.01 -0.04 2.99 2.96 2ytsA15 SER 26 H -0.12 0.12 0.01 -0.55 8.46 7.93 2ytsA15 SER 26 HA -0.06 0.13 0.38 -0.75 4.49 4.18 2ytsA15 SER 26 HB2 0.01 -0.06 0.10 -0.04 3.95 3.97 2ytsA15 SER 26 HB3 0.01 0.10 -0.07 -0.04 3.93 3.93 2ytsA15 HIS 27 H 0.06 -0.00 -0.35 -0.55 8.41 7.57 2ytsA15 HIS 27 HA -0.15 0.12 0.30 -0.75 4.63 4.14 2ytsA15 HIS 27 HB2 -0.11 -0.05 0.08 -0.04 3.26 3.14 2ytsA15 HIS 27 HB3 -0.09 0.06 -0.03 -0.04 3.20 3.11 2ytsA15 HIS 27 HD2 -0.06 -0.09 -0.03 -0.04 6.97 6.75 2ytsA15 HIS 27 HE1 0.03 0.06 0.01 -0.04 7.75 7.80 2ytsA15 LEU 28 H -0.24 0.30 -0.47 -0.55 8.37 7.41 2ytsA15 LEU 28 HA -1.03 0.06 0.46 -0.75 4.35 3.09 2ytsA15 LEU 28 HB2 -0.08 -0.03 -0.06 -0.04 1.64 1.43 2ytsA15 LEU 28 HB3 -0.16 0.14 0.16 -0.04 1.64 1.74 2ytsA15 LEU 28 HG 0.02 0.00 -0.39 -0.04 1.64 1.23 2ytsA15 LEU 28 HD13 0.21 -0.03 -0.26 -0.04 0.93 0.81 2ytsA15 LEU 28 HD23 0.19 0.00 -0.09 -0.04 0.89 0.95 2ytsA15 ASN 29 H -0.12 0.65 0.12 -0.55 8.53 8.63 2ytsA15 ASN 29 HA -0.03 0.01 0.36 -0.75 4.76 4.35 2ytsA15 ASN 29 HB2 -0.04 0.03 0.12 -0.04 2.88 2.94 2ytsA15 ASN 29 HB3 -0.05 0.02 0.06 -0.04 2.79 2.77 2ytsA15 ASN 29 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 2ytsA15 ASN 29 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.69 2ytsA15 ARG 30 H -0.11 0.60 -0.39 -0.55 8.46 8.01 2ytsA15 ARG 30 HA -0.07 0.07 0.45 -0.75 4.34 4.04 2ytsA15 ARG 30 HB2 -0.08 0.09 0.06 -0.04 1.90 1.92 2ytsA15 ARG 30 HB3 -0.12 0.03 -0.05 -0.04 1.80 1.62 2ytsA15 ARG 30 HG2 -0.08 0.01 0.04 -0.04 1.67 1.60 2ytsA15 ARG 30 HG3 -0.06 -0.01 0.04 -0.04 1.67 1.61 2ytsA15 ARG 30 HD2 -0.06 -0.05 -0.05 -0.04 3.22 3.01 2ytsA15 ARG 30 HD3 -0.10 -0.02 -0.05 -0.04 3.22 3.00 2ytsA15 HIS 31 H -0.13 0.33 -0.44 -0.55 8.41 7.62 2ytsA15 HIS 31 HA -0.13 0.10 0.68 -0.75 4.63 4.52 2ytsA15 HIS 31 HB2 -0.26 0.01 0.12 -0.04 3.26 3.09 2ytsA15 HIS 31 HB3 -0.60 0.10 0.32 -0.04 3.20 2.97 2ytsA15 HIS 31 HD2 0.15 -0.02 -0.13 -0.04 6.97 6.92 2ytsA15 HIS 31 HE1 0.17 0.03 -0.05 -0.04 7.75 7.86 2ytsA15 ARG 32 H -0.01 0.72 0.08 -0.55 8.46 8.70 2ytsA15 ARG 32 HA 0.03 -0.09 0.33 -0.75 4.34 3.86 2ytsA15 ARG 32 HB2 0.01 0.18 0.08 -0.04 1.90 2.13 2ytsA15 ARG 32 HB3 0.07 -0.03 0.08 -0.04 1.80 1.88 2ytsA15 ARG 32 HG2 0.17 -0.14 0.05 -0.04 1.67 1.72 2ytsA15 ARG 32 HG3 0.16 0.07 -0.02 -0.04 1.67 1.83 2ytsA15 ARG 32 HD2 0.10 -0.04 -0.09 -0.04 3.22 3.14 2ytsA15 ARG 32 HD3 0.04 0.01 -0.09 -0.04 3.22 3.14 2ytsA15 ARG 33 H -0.13 0.12 -1.10 -0.55 8.46 6.80 2ytsA15 ARG 33 HA -0.06 0.05 0.40 -0.75 4.34 3.98 2ytsA15 ARG 33 HB2 -0.11 0.05 0.01 -0.04 1.90 1.81 2ytsA15 ARG 33 HB3 -0.06 0.03 0.03 -0.04 1.80 1.76 2ytsA15 ARG 33 HG2 -0.08 0.00 -0.13 -0.04 1.67 1.42 2ytsA15 ARG 33 HG3 -0.06 -0.06 0.06 -0.04 1.67 1.56 2ytsA15 ARG 33 HD2 -0.04 -0.18 -0.12 -0.04 3.22 2.84 2ytsA15 ARG 33 HD3 -0.04 0.10 0.04 -0.04 3.22 3.28 2ytsA15 ILE 34 H -0.30 0.35 -0.07 -0.55 8.25 7.69 2ytsA15 ILE 34 HA -0.17 0.02 0.25 -0.75 4.18 3.53 2ytsA15 ILE 34 HB -0.25 -0.04 0.05 -0.04 1.89 1.60 2ytsA15 ILE 34 HG12 -1.26 0.15 -0.05 -0.04 1.49 0.28 2ytsA15 ILE 34 HG13 -1.24 0.04 -0.41 -0.04 1.21 -0.45 2ytsA15 ILE 34 HG23 -0.27 -0.01 0.15 -0.04 0.93 0.75 2ytsA15 ILE 34 HD13 -0.43 -0.05 -0.07 -0.04 0.88 0.28 2ytsA15 HIS 35 H -0.41 0.09 -0.99 -0.55 8.41 6.55 2ytsA15 HIS 35 HA -0.04 0.07 0.59 -0.75 4.63 4.50 2ytsA15 HIS 35 HB2 -0.04 -0.01 0.17 -0.04 3.26 3.34 2ytsA15 HIS 35 HB3 -0.02 -0.04 0.01 -0.04 3.20 3.11 2ytsA15 HIS 35 HD2 -0.02 0.08 -0.14 -0.04 6.97 6.84 2ytsA15 HIS 35 HE1 0.10 -0.18 -0.05 -0.04 7.75 7.58 2ytsA15 THR 36 H 0.08 0.21 0.14 -0.55 8.28 8.15 2ytsA15 THR 36 HA 0.03 -0.11 0.42 -0.75 4.39 3.97 2ytsA15 THR 36 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 2ytsA15 THR 36 HG23 0.04 -0.01 0.08 -0.04 1.22 1.28 2ytsA15 GLY 37 H 0.01 0.01 0.28 -0.55 8.43 8.18 2ytsA15 GLY 37 HA2 -0.00 -0.09 0.37 -0.51 4.01 3.78 2ytsA15 GLY 37 HA3 -0.01 0.20 0.85 -0.51 4.01 4.53 2ytsA15 GLU 38 H 0.00 0.01 0.13 -0.55 8.60 8.20 2ytsA15 GLU 38 HA -0.01 0.26 0.85 -0.75 4.29 4.64 2ytsA15 GLU 38 HB2 0.01 -0.04 0.22 -0.04 2.09 2.24 2ytsA15 GLU 38 HB3 0.01 0.22 0.11 -0.04 1.99 2.29 2ytsA15 GLU 38 HG2 0.01 -0.02 0.11 -0.04 2.34 2.41 2ytsA15 GLU 38 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2ytsA15 LYS 39 H -0.01 0.27 -0.38 -0.55 8.42 7.75 2ytsA15 LYS 39 HA -0.00 0.15 0.60 -0.75 4.32 4.31 2ytsA15 LYS 39 HB2 -0.00 0.05 -0.06 -0.04 1.87 1.82 2ytsA15 LYS 39 HB3 0.00 0.09 -0.11 -0.04 1.79 1.72 2ytsA15 LYS 39 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.30 2ytsA15 LYS 39 HG3 -0.00 -0.13 -0.08 -0.04 1.46 1.20 2ytsA15 LYS 39 HD2 -0.00 -0.03 -0.14 -0.04 1.69 1.48 2ytsA15 LYS 39 HD3 -0.00 0.05 -0.65 -0.04 1.68 1.04 2ytsA15 LYS 39 HE2 -0.00 -0.02 -0.17 -0.04 2.99 2.76 2ytsA15 LYS 39 HE3 -0.00 0.04 -0.13 -0.04 2.99 2.86 2ytsA15 PRO 40 HA -0.01 0.07 0.47 -0.51 4.44 4.47 2ytsA15 PRO 40 HB2 -0.00 0.01 0.08 -0.04 2.28 2.32 2ytsA15 PRO 40 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2ytsA15 PRO 40 HG2 -0.00 0.01 0.16 -0.04 2.03 2.16 2ytsA15 PRO 40 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2ytsA15 PRO 40 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 2ytsA15 PRO 40 HD3 -0.00 0.15 0.13 -0.04 3.65 3.89 2ytsA15 SER 41 H -0.01 0.36 0.34 -0.55 8.46 8.60 2ytsA15 SER 41 HA -0.00 0.04 0.41 -0.75 4.49 4.18 2ytsA15 SER 41 HB2 -0.00 0.03 -0.30 -0.04 3.95 3.64 2ytsA15 SER 41 HB3 -0.00 -0.10 0.01 -0.04 3.93 3.80 2ytsA15 GLY 42 H -0.00 0.10 0.01 -0.55 8.43 7.99 2ytsA15 GLY 42 HA2 -0.01 0.27 0.88 -0.51 4.01 4.64 2ytsA15 GLY 42 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 2ytsA15 PRO 43 HA -0.00 -0.01 0.43 -0.51 4.44 4.34 2ytsA15 PRO 43 HB2 -0.00 0.10 -0.23 -0.04 2.28 2.10 2ytsA15 PRO 43 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.99 2ytsA15 PRO 43 HG2 -0.00 0.06 -0.09 -0.04 2.03 1.95 2ytsA15 PRO 43 HG3 -0.00 0.03 -0.07 -0.04 2.03 1.94 2ytsA15 PRO 43 HD2 -0.01 0.26 -0.13 -0.04 3.68 3.76 2ytsA15 PRO 43 HD3 -0.00 -0.00 -0.27 -0.04 3.65 3.33 2ytsA15 SER 44 H -0.00 0.07 0.16 -0.55 8.46 8.14 2ytsA15 SER 44 HA -0.00 0.11 0.41 -0.75 4.49 4.26 2ytsA15 SER 44 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 2ytsA15 SER 44 HB3 -0.00 -0.09 0.19 -0.04 3.93 3.99 2ytsA15 SER 45 H -0.00 0.06 0.02 -0.55 8.46 8.00 2ytsA15 SER 45 HA -0.00 0.23 0.90 -0.75 4.49 4.86 2ytsA15 SER 45 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 2ytsA15 SER 45 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.85 2ytsA15 GLY 46 H -0.00 0.30 -0.00 -0.55 8.43 8.18 2ytsA15 GLY 46 HA2 0.00 0.16 0.42 -0.51 4.01 4.08 2ytsA15 GLY 46 HA3 -0.00 0.11 0.06 -0.51 4.01 3.67